Compound Detail

CHEMBL1774177

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CC(C)CCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1774177
Phase	Preclinical
Structure Type	MOL
InChI Key	JAWOXKXSTNCVBC-SANMLTNESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

575.7

MW (Da)

5.50

ALogP

HBA

HBD

146.1

PSA (Å²)

0.10

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 7.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Ectromelia virus Moscow CHEMBL612728	EC50	7.37	7.37	43.0	1
NON-PROTEIN TARGET CHEMBL3879801	EC50	7.0	7.0	100.0	1
Vaccinia virus CHEMBL613493	EC50	6.7	6.7	200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Ectromelia virus Moscow	EC50	=	43.0	nM	7.37	Antiviral activity against Ectromelia virus Moscow infected in african green mon...	21493074
NON-PROTEIN TARGET	EC50	=	100.0	nM	7.0	Antiviral activity against Cowpox virus (Brighton Red) infected in human HFF cel...	21493074
Vaccinia virus	EC50	=	200.0	nM	6.7	Antiviral activity against Vaccinia virus Copenhagen infected in human HFF cells...	21493074

PubMed	DOI	Target Context	# Activities
21493074	10.1016/j.bmc.2011.03.034	Unchecked	3
21493074	10.1016/j.bmc.2011.03.034	ADMET	2
21493074	10.1016/j.bmc.2011.03.034	Ectromelia virus Moscow	1
21493074	10.1016/j.bmc.2011.03.034	BSC-1	1
21493074	10.1016/j.bmc.2011.03.034	NON-PROTEIN TARGET	1
21493074	10.1016/j.bmc.2011.03.034	HFF	1
21493074	10.1016/j.bmc.2011.03.034	Vaccinia virus	1

Data from ChEMBL 36 via Core Engine